GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430295 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.201855 |
| O2 | C19 | 1.324791 |
| O2 | C21 | 1.420322 |
| O3 | C19 | 1.197976 |
| N4 | C12 | 1.270405 |
| N4 | C6 | 1.452379 |
| N5 | C12 | 1.388251 |
| N5 | C8 | 1.376918 |
| N5 | H32 | 1.005575 |
| C6 | C8 | 1.530048 |
| C6 | C9 | 1.527655 |
| C6 | C7 | 1.547426 |
| C7 | C10 | 1.526878 |
| C7 | H22 | 1.095285 |
| C7 | C11 | 1.524105 |
| C9 | H23 | 1.087923 |
| C9 | H24 | 1.090242 |
| C9 | H25 | 1.089728 |
| C10 | H28 | 1.090519 |
| C10 | H26 | 1.090595 |
| C10 | H27 | 1.090942 |
| C11 | H31 | 1.089877 |
| C11 | H29 | 1.090697 |
| C11 | H30 | 1.089687 |
| C12 | C13 | 1.464729 |
| C13 | C15 | 1.390164 |
| C13 | C14 | 1.397758 |
| C14 | C16 | 1.383181 |
| C14 | C19 | 1.499170 |
| C15 | H33 | 1.082717 |
| C15 | C18 | 1.384697 |
| C16 | H34 | 1.084009 |
| C16 | C17 | 1.392664 |
| C17 | C20 | 1.498780 |
| C17 | C18 | 1.387864 |
| C18 | H35 | 1.082641 |
| C20 | H38 | 1.088704 |
| C20 | H37 | 1.090613 |
| C20 | H36 | 1.090973 |
| C21 | H40 | 1.086574 |
| C21 | H39 | 1.090262 |
| C21 | H41 | 1.090419 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05490304 | Eh |
| Nuclear Repulsion | 1757.61083271 | Eh |
| Electronic Energy | -2714.66573575 | Eh |
| One Electron Energy | -4793.25707618 | Eh |
| Two Electron Energy | 2078.59134044 | Eh |
| Potential Energy | -1910.01406166 | Eh |
| Kinetic Energy | 952.95915862 | Eh |
| Virial Ratio | 2.00429792 | |
| Dispersion correction | -0.021708458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.67321 | 4.29380 | 1.62059 |
| y | 9.02704 | -9.50728 | -0.48025 |
| z | -2.72643 | 2.31527 | -0.41116 |
| μ [Debye] | 4.42157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05490304 | Eh |
| Final Single Point Energy | -957.0766115 | |
| Nuclear Repulsion | 1757.61083271 | Eh |
| Dispersion correction | -0.021708458 | Eh |
Report data
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